7-but-2-ynoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol

C15H18O3 — CID 62312344

IUPAC7-but-2-ynoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
SMILESCC#CCOc1ccc2c(c1)OC(C)(C)CC2O
InChIInChI=1S/C15H18O3/c1-4-5-8-17-11-6-7-12-13(16)10-15(2,3)18-14(12)9-11/h6-7,9,13,16H,8,10H2,1-3H3
InChIKeyUQXBMOVAFQRHHO-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.68
Rot. Bonds2

About 7-but-2-ynoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol

7-but-2-ynoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol (PubChem CID 62312344) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 7-but-2-ynoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name7-but-2-ynoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
PubChem CID62312344
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name7-but-2-ynoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
SMILESCC#CCOc1ccc2c(c1)OC(C)(C)CC2O
InChIInChI=1S/C15H18O3/c1-4-5-8-17-11-6-7-12-13(16)10-15(2,3)18-14(12)9-11/h6-7,9,13,16H,8,10H2,1-3H3
InChIKeyUQXBMOVAFQRHHO-UHFFFAOYSA-N
XLogP2.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol?
The IUPAC name of 7-but-2-ynoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol (CID 62312344) is 7-but-2-ynoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol.
What is the SMILES notation for 7-but-2-ynoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol?
The canonical SMILES for 7-but-2-ynoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol is CC#CCOc1ccc2c(c1)OC(C)(C)CC2O.
What is the InChIKey of 7-but-2-ynoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol?
The InChIKey is UQXBMOVAFQRHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-4-5-8-17-11-6-7-12-13(16)10-15(2,3)18-14(12)9-11/h6-7,9,13,16H,8,10H2,1-3H3.
What are the key properties of 7-but-2-ynoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol?
7-but-2-ynoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol has a molecular weight of 246.31 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol is sourced from PubChem (CID 62312344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).